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Recipe for the synthesis of metastable structures using topologically assembled precursors

a topologically assembled and precursor technology, applied in the direction of single layer graphene, chemical property prediction, instruments, etc., can solve the problems of suppressing many predicted metastable structures are dismissed as hard-to-realize, etc., to suppress the accessibility of structures of the ground state, increase the volume of potential wells of metastable structures, and enhance the realizability of targeted metastable structures

Inactive Publication Date: 2019-07-25
VIRGINIA COMMONWEALTH UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Benefits of technology

The present invention provides a method for synthesizing metastable crystalline materials by identifying potential precursors, generating different topologically aligned precursors, and relaxing them to a closest critical point of the potential energy surfaces. The method can enhance the realizability of targeted metastable structures that have superior properties. The invention also provides a method for selecting a precursor for synthesizing a metastable crystalline structure by identifying potential precursors and selecting those with the same type of atoms, number of atoms, and bond types as the builiding block. The metastable crystalline materials that can be synthesized using this method include penta-graphene, O-graphene, and R-graphene.

Problems solved by technology

Yet, in practice, many predicted metastable structures are dismissed as hard-to-realize as their corresponding local minima in the potential energy surface are either too shallow or too narrow or both.
Thus, potential energy surfaces are created by design, in silico, in which the volumes of the potential wells of the metastable structures are increased, while suppressing the accessibility of structures of the ground state.

Method used

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  • Recipe for the synthesis of metastable structures using topologically assembled precursors
  • Recipe for the synthesis of metastable structures using topologically assembled precursors
  • Recipe for the synthesis of metastable structures using topologically assembled precursors

Examples

Experimental program
Comparison scheme
Effect test

example 2

etails of the Method Steps

[0106]1. Degrees of Freedom of the Precursor as a Rigid Body

[0107]A rigid body of the 3,3-dimethyl-1-butene has three rotational degrees of freedom and the three chosen rotational angles in the paper are considered as a good description. The six carbon atoms in the molecule have 3×6=18 degrees of freedom. There are 5 fixed bonds and 7 fixed angles between the carbon atoms. Therefore, the net degrees of freedom are 18−5−7=6, three of which are rotational degrees of freedom and the other three are translational. Only the rotational degrees of freedom are important herein, since only the orientation of the precursor molecules is considered. Thus, the three rotational degrees of freedom can be chosen as the two angles that can determine the orientation of a dipole vector and the third one as the rotational angle about the dipole vector.

2. Computational Methods to Generate FIG. 3 and FIG. 4 of Example 1

[0108]The work flow of computation is given in FIG. 5. 1000 ...

example 3

of Penta-Graphene Using 3,3-dimethyl-1-butene as a Precursor

[0112]According to the steps described in Example 1, PES is constructed using TAP of 3,3-dimethyl-1-butene units, as shown in FIG. 4. On the PES, it is shown that penta-graphene exists in those striped areas with large γ values between the two high ridges, away from the depressions. The optimal condition to make penta-graphene is found to be around β=10°, where a basin of penta-graphene with a significant range [α=−10°1 state representing aninterconversion barrier of 0.30 eV / atom. On its upper-left is a shallow depression corresponding to D-graphene comprised of three-, five- and ten-membered rings whose energy is 0.02 eV / atom higher. A structure of graphene with carbynes (linear chains of carbon) appears in a small-opening dip, which is isolated by wide surrounding peaks over 1.00 eV / atom. Thus, penta-graphene can be synthesized using the precursor 3,3-dimethyl-1-butene with TAP constructed in the orientations measured by ...

example 4

Select Precursors Using Computer Program

[0114]1. Import the crystal structure of the targeted metastable compounds (e.g. the periodic structure of penta-graphene by inputting its lattice parameters and atomic coordinates).

2. Read in the lattice vectors in three dimensions (length of the edge along each axis and the angle between the lettice vectors) and the number of atoms in each unit cell of the imported structure. Find the inequivalent atoms (in terms of the type and the local bonding symmetry, or the coordination number) in each unit cell (repetitive unit in the periodic structure). For example, in the case of penta-graphene, find that there are two sp3 (four coordinated) carbon atoms and four sp2 (three coordinated) carbon atoms in each unit cell, where each sp3 carbon is coordinated by four sp2 carbons.

3. Scan the database of molecular compounds for the selection of precursor using the following criteria: a) the total number of atoms in the molecule should match or be divisibl...

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Abstract

Methods of planning and executing the synthesis of metastable materials are provided. Topologically assembled precursors having potential energy surfaces in which the volumes of potential wells of certain local minima are increased are created in silico. The precursor molecules are used to synthesize, e.g. two-dimensional metastable carbon materials such as penta-graphene comprised entirely of pentagons, O-graphene comprised of five- and eight-membered rings, and R-graphene comprised of four-, six- and eight-membered rings.

Description

STATEMENT OF FEDERALLY SPONSORED RESEARCH AND DEVELOPMENT[0001]This invention was made with government support under grant number DE-FG02-96ER45579 awarded by the United States Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; and under grant number DE-AC02-05CH11231 awarded by the Office of Science of the United States Department of Energy. The United States government has certain rights in the invention.BACKGROUND OF THE INVENTIONField of the Invention[0002]The invention generally relates to the synthesis of metastable structures. In particular, the invention provides methods of selecting precursors with a high probability of forming the metastable structures, and methods of synthesizing the metastable structures using the selected precursors in modeling as well as in experiments.Description of Related Art[0003]Metastable structures provide us with a diversity of electronic and mechanical properties which, in many cases, are mor...

Claims

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Application Information

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Patent Type & Authority Applications(United States)
IPC IPC(8): G16C20/10G16C20/30G16C20/80C01B32/194
CPCG16C20/10G16C20/30G16C20/80C01B32/194C01B2204/02C01P2004/20C01B2204/20C01P2006/40G16C10/00C01B32/184C01B32/198C01B32/05
Inventor JENA, PURUSOTTAMFANG, HONG
Owner VIRGINIA COMMONWEALTH UNIV
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